bis(1-octylguanidine); sulfuric acid

• ChemBase ID: 145723
• Molecular Formular: C18H44N6O4S
• Molecular Mass: 440.64476
• Monoisotopic Mass: 440.31447492
• SMILES: CCCCCCCCNC(=N)N.CCCCCCCCNC(=N)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.CCCCCCCCNC(=N)N.CCCCCCCCNC(=N)N
• InChI: InChI=1S/2C9H21N3.H2O4S/c2*1-2-3-4-5-6-7-8-12-9(10)11;1-5(2,3)4/h2*2-8H2,1H3,(H4,10,11,12);(H2,1,2,3,4)
• InChIKey: DTTVLDRWEFQROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-octylguanidine); sulfuric acid
• IUPAC Traditional name: bis(1-octylguanidine); sulfuric acid
• Synonyms: 1-Octylguanidine hemisulfate; 1-辛基胍半硫酸盐

Database IDs

• CAS Number: 21409-35-8
• MDL Number: MFCD00134576
• PubChem SID: 24863878; 162239926
• PubChem CID: 71311183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.27249837
• LogD (pH = 7.4): -0.2711848
• Log P: 2.142944
• Molar Refractivity: 62.911 cm^3
• Polarizability: 20.30624 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: MF5500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)7NHC(=NH)NH2 · 1/2H2SO4

DETAILS

Sigma Aldrich - 382213

Packaging
5 g in glass bottle